sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride

C13H22NNaO3S — CID 173354191

IUPACsodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride
SMILESNCCCCCCCc1ccc(S(=O)(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C13H21NO3S.Na.H/c14-11-5-3-1-2-4-6-12-7-9-13(10-8-12)18(15,16)17;;/h7-10H,1-6,11,14H2,(H,15,16,17);;/q;+1;-1
InChIKeyOMSMLRAYQUXCNW-UHFFFAOYSA-N
MW295.38 g/mol
LogP-0.50
Rot. Bonds8

About sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride

sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride (PubChem CID 173354191) has the molecular formula C13H22NNaO3S and a molecular weight of 295.38 g/mol. Its IUPAC name is sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride
PubChem CID173354191
Molecular FormulaC13H22NNaO3S
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Namesodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride
SMILESNCCCCCCCc1ccc(S(=O)(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C13H21NO3S.Na.H/c14-11-5-3-1-2-4-6-12-7-9-13(10-8-12)18(15,16)17;;/h7-10H,1-6,11,14H2,(H,15,16,17);;/q;+1;-1
InChIKeyOMSMLRAYQUXCNW-UHFFFAOYSA-N
XLogP-0.50
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;4-(9-aminononyl)benzenesulfonic acid;hydride
CID 173354445
4-(9-aminononyl)benzenesulfonic acid
CID 57192247
4-(4-aminobutyl)benzenesulfonic acid;hydrochloride
CID 175392230
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-heptacosylbenzenesulfonic acid
CID 101306334
N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
CID 138394865
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
14-(4-sulfophenyl)tetradecanoic acid
CID 90747531
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028

Frequently Asked Questions

What is the IUPAC name of sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride?
The IUPAC name of sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride (CID 173354191) is sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride.
What is the SMILES notation for sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride?
The canonical SMILES for sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride is NCCCCCCCc1ccc(S(=O)(=O)O)cc1.[H-].[Na+].
What is the InChIKey of sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride?
The InChIKey is OMSMLRAYQUXCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S.Na.H/c14-11-5-3-1-2-4-6-12-7-9-13(10-8-12)18(15,16)17;;/h7-10H,1-6,11,14H2,(H,15,16,17);;/q;+1;-1.
What are the key properties of sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride?
sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride has a molecular weight of 295.38 g/mol, XLogP of -0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride is sourced from PubChem (CID 173354191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).